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IBS-ZINC05270025

 MMsINC code: MMs01936197
Type: Tautomer
Formula: C24H29N5
SMILES:   n12ncc(c1N=C(C)C(CC=C)=C2N1CCN(CC1)CC(C)=C)-c1ccccc1
InChI:   InChI=1/C24H29N5/c1-5-9-21-19(4)26-23-22(20-10-7-6-8-11-20)16-25-29(23)24(21)28-14-12-27(13-15-28)17-18(2)3/h5-8,10-11,16H,1-2,9,12-15,17H2,3-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.531 g/mol  logS: -5.16418  SlogP: 4.5945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845302  Sterimol/B1: 3.69045  Sterimol/B2: 3.97298  Sterimol/B3: 4.11916
  Sterimol/B4: 8.7241  Sterimol/L: 18.5132 
 
 Surface and Volume Properties
  Accessible surface: 690.236  Positive charged surface: 468.935  Negative charged surface: 221.301  Volume: 406.375
  Hydrophobic surface: 583.648  Hydrophilic surface: 106.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01936196
IBS-ZINC05270025